Table 2 The energy gaps of isolated perylene molecule using various Exc functional
Functional | Parameterizations | Energy gap perylene molecule, Egmol (eV) = |EHOMO − ELUMO| | EHOMO (eV) | ELUMO (eV) |
|---|---|---|---|---|
LDA | VWN | 1.892 | − 4.635 | − 2.743 |
PWC | 1.892 | − 4.633 | − 2.741 | |
GGA | PW91 | 1.907 | − 4.475 | − 2.568 |
BP | 1.913 | − 4.420 | − 2.507 | |
vwn-bp | 1.913 | − 4.422 | − 2.509 | |
PBE | 1.909 | − 4.443 | − 2.534 | |
hcth407 | 1.944 | − 4.462 | − 2.518 | |
RPBE | 1.918 | − 4.365 | − 2.447 | |
Bop | 1.909 | − 4.131 | − 2.222 | |
BLYP | 1.899 | − 4.201 | − 2.302 | |
B3LYP | 2.974 | − 4.969 | − 1.995 |